Chemical ID: 3968415

Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
Chemical ID:
3968415
Name [?]:
9-[2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-1-piperidyl]ethyl]-8-methyl-1,7-diazabicyclo[4.4.0]deca-6,8-dien-10-one
SMILES [?]:
Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
InChi [?]:
InChI=1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,24,23,17,19,13,12,16,20,14,26,2,18,25,3,22,27,7,21,4,30,8,29,15,6,5,28/E:(7,8)(11,12)/rA:30nCCCCONCNCCCCCCNCCCCCCCCCCCCONF/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;s6s11;s3;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s27;d21s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27FN4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.0978
Area:619.121
Solvation:-4.38027
Coulombic:-32.8199
Bond Count [?]
All:34
Single:27
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:410.485
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.52
LogP (Chemaxon):3.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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